A first-principles investigation on the hydrogen bond interaction in DATB

A theoretical study of electronic properties of the monoclinic DATB is performed using density-functional theory (DFT). The band structure (BS) and the total density of state (TDOS) are presented. The bands of DATB crystal are very flat with energy gap about 2.0 eV, indicating that overlap between orbitals on neighboring molecule is limited. The atomic orbit projected density of state (PDOS) from p-type orbit of C, N, O and s-type orbit of H are addressed. It shows that the structure of DATB crystal possesses C-NO···HN-C and C-NO···H-C intramolecular hydrogen-bonding by analyzing the PDOS. The Mulliken population analysis on atomic charges is also discussed.